• Bahloul, Derradji
• Bennour, L.
• Righi, H.
• Djaballah, Yassine

Abstract

<jats:title>Abstract</jats:title><jats:p><jats:italic>Ab initio</jats:italic> calculations were performed to investigate the structural stability, mechanical, and thermodynamic properties of all intermetallic compounds in the different formulas Au<jats:sub>5</jats:sub>M, Au<jats:sub>2</jats:sub>M, AuM, and AuM<jats:sub>2</jats:sub> (M = Na, K, Rb, and Cs) in order to clarify their existence and stability in the alkali metal gold binary systems Au-M at 0 K. Several suggested structures and suspect compounds (Au<jats:sub>2</jats:sub>Cs, AuCs<jats:sub>2</jats:sub>), which were never reported, were also investigated. The results show that: (i), the compounds Au<jats:sub>5</jats:sub>Na and Au<jats:sub>5</jats:sub>Cs in Cu<jats:sub>5</jats:sub>Ca (<jats:italic>hP6</jats:italic>), and AuK in CsCl (<jats:italic>cP</jats:italic>2), are energetically, mechanically and dynamically stable in the suggested structures, respectively. (ii), the compound AuNa in NiAs (<jats:italic>hP4</jats:italic>) and the proposed compounds Au<jats:sub>2</jats:sub>Cs in AlB<jats:sub>2</jats:sub> (<jats:italic>hP3</jats:italic>), and AuCs<jats:sub>2</jats:sub> in MoSi<jats:sub>2</jats:sub> (<jats:italic>tI6</jats:italic>), are mechanically and dynamically stable in the suggested structures, but are energetically stable close to 0 K, respectively. (iii), the compounds AuK<jats:sub>2</jats:sub> in Al<jats:sub>2</jats:sub>Cu (<jats:italic>tI1</jats:italic>2), Au<jats:sub>2</jats:sub>Rb in AlB<jats:sub>2</jats:sub> (<jats:italic>hP3</jats:italic>), and AuRb<jats:sub>2</jats:sub> in MoSi<jats:sub>2</jats:sub> (<jats:italic>tI6</jats:italic>), are energetically and mechanically stable, but are dynamically unstable in the considered structures, respectively.</jats:p>

Topics

• compound
• phase
• gold
• intermetallic
• Alkali metal